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US20250289799, Example 104

E3L041143
Internal ID: BDB041143
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041143/BDB041143.sdf
Basic Properties
Compound ID
E3L041143
Internal ID
BDB041143
Molecular formula
C27H32F3N7O2
Molecular weight
543.594000
Exact mass
543.256958
XLogP
5.2846
TPSA
99.8700
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
39 / 7
Activity summary
IC50 unknown 8.80000000 nM
1 activity record(s) imported
InChIKey
LSCYMXIDVNDUBJ-UHFFFAOYSA-N
SMILES
COc1cnc(-c2c(OC)ncnc2C2CC2)nc1NCC12CCC(c3nc(C(F)(F)F)cn3C)(CC1)CC2
Aliases
BDBM771944 (preferred) US20250289799, Example 104 (source_name) BDBM771944 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q8TAF3 WDR48;KIAA1449;UAF1
WD repeat-containing protein 48		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM771944 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771944 Open - 10.7270/Q2KS6X99
PubChem CID176204081 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(-c2c(OC)ncnc2C2CC2)nc1NCC12CCC(c3nc(C(F)(F)F)cn3C)(CC1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041143/BDB041143.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041143/BDB041143.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041143/BDB041143.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041143/BDB041143.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041143/BDB041143.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771944 IC50 8.8 nM Very high DOI: 10.7270/Q2KS6X99 1